ID: ALA5082184
Chembl Id: CHEMBL5082184
PubChem CID: 166630510
Max Phase: Preclinical
Molecular Formula: C29H27F2N5O4
Molecular Weight: 547.56
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCCO)cc3F)c3ccccc23)ncc1OC
Standard InChI: InChI=1S/C29H27F2N5O4/c1-38-25-11-6-4-9-23(25)33-28-26(39-2)16-32-29(34-28)27-19-8-3-5-10-24(19)36(35-27)17-20-21(30)14-18(15-22(20)31)40-13-7-12-37/h3-6,8-11,14-16,37H,7,12-13,17H2,1-2H3,(H,32,33,34)
Standard InChI Key: PYAFWWXPXHSNDM-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 547.56 | Molecular Weight (Monoisotopic): 547.2031 | AlogP: 5.34 | #Rotatable Bonds: 11 |
| Polar Surface Area: 103.55 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.82 | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -1.03 |
| 1. SGC Frankfurt. (2022) Data for DCP probe BAY 1816032, [10.6019/CHEMBL5058649] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(2):
